US9120791, Example 114

ID: ALA3985932

PubChem CID: 117874564

Max Phase: Preclinical

Molecular Formula: C44H45FN4O5

Molecular Weight: 728.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc(C)c(F)c3)c3n2CCCC3)c1

Standard InChI:  InChI=1S/C44H45FN4O5/c1-29-10-11-33(24-40(29)45)49(32-12-14-35(50)15-13-32)44(52)39-26-42(47-18-6-5-9-41(39)47)38-25-36(53-2)16-17-37(38)43(51)48-27-31-8-4-3-7-30(31)23-34(48)28-46-19-21-54-22-20-46/h3-4,7-8,10-17,24-26,34,50H,5-6,9,18-23,27-28H2,1-2H3/t34-/m0/s1

Standard InChI Key:  GUMGBRSCEYDSEE-UMSFTDKQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985932

   US9120791, Example 114

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 728.87

Molecular Weight (Monoisotopic): 728.3374

AlogP: 7.53

#Rotatable Bonds: 8

Polar Surface Area: 87.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.25

CX Basic pKa: 6.56

CX LogP: 7.27

CX LogD: 7.20

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.18

Np Likeness Score: -1.01

References

1.  (2015)  Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, 

Source

Source(1):

• BindingDB Database